logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ACROSORGANICS-ZINC00164491

 MMsINC code: MMs00006172
Type: Neutral
Formula: C7H6N2
SMILES:   n1ccccc1CC#N
InChI:   InChI=1/C7H6N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4H2

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=23.4623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.139 g/mol  logS: -0.69206  SlogP: 1.14765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764581  Sterimol/B1: 2.67174  Sterimol/B2: 3.04136  Sterimol/B3: 3.07699
  Sterimol/B4: 4.81924  Sterimol/L: 9.92348 
 
 Surface and Volume Properties
  Accessible surface: 302.038  Positive charged surface: 188.265  Negative charged surface: 113.773  Volume: 122.375
  Hydrophobic surface: 215.042  Hydrophilic surface: 86.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.